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CHEMDIV-ZINC06900656

 MMsINC code: MMs01058883
Type: Neutral
Formula: C19H21N5O2
SMILES:   O1CCN(CC1)CCNC(=O)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C19H21N5O2/c25-19(21-8-9-23-10-12-26-13-11-23)15-3-5-16(6-4-15)24-14-22-17-2-1-7-20-18(17)24/h1-7,14H,8-13H2,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -3.83687  SlogP: 1.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195623  Sterimol/B1: 2.66883  Sterimol/B2: 2.75231  Sterimol/B3: 3.42753
  Sterimol/B4: 6.75655  Sterimol/L: 20.0936 
 
 Surface and Volume Properties
  Accessible surface: 630.651  Positive charged surface: 464.582  Negative charged surface: 166.069  Volume: 336.125
  Hydrophobic surface: 535.635  Hydrophilic surface: 95.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01058884
CHEMDIV-ZINC06900656